期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4917257
关键词
-
资金
- National Science Center [DEC-2012/05/N/ST4/02079, DEC-2013/08/T/ST4/00032]
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply metaGGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method. (C) 2015 AIP Publishing LLC.
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